#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/66/2216687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216687
loop_
_publ_author_name
'Muller, Alfred'
'Meijboom, Reinout'
_publ_section_title
;
 Low-temperature redetermination of
 trans-tetrabromidobis(dimethyl sulfide-κS)platinum(IV)
;
_journal_coeditor_code           NG2369
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3075
_journal_page_last               m3075
_journal_paper_doi               10.1107/S1600536807058321
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Br4 (C2 H6 S)2]'
_chemical_formula_moiety         'Pt Br4 (C2 H6 S)2'
_chemical_formula_sum            'C4 H12 Br4 Pt S2'
_chemical_formula_weight         638.99
_chemical_name_systematic
;
trans-tetrabromidobis(dimethyl sulfide-\kS)platinum(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.6740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1993(2)
_cell_length_b                   7.0922(2)
_cell_length_c                   12.6033(3)
_cell_measurement_reflns_used    7741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.04
_cell_volume                     632.38(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.01
_exptl_absorpt_correction_T_max  0.2386
_exptl_absorpt_correction_T_min  0.0978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.603
_refine_diff_density_min         -2.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.9733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1503
_reflns_number_total             1577
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216687
_cod_database_fobs_code          2216687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pt Pt 0 0.5 0 0.00571(7) Uani d S 1
Br Br1 0.12665(5) 0.42300(6) -0.16361(3) 0.01208(10) Uani d . 1
Br Br2 0.26367(5) 0.32209(5) 0.10955(3) 0.01170(9) Uani d . 1
S S 0.14169(12) 0.80085(13) 0.02722(7) 0.00895(18) Uani d . 1
C C1 0.2075(6) 0.8796(6) -0.0964(3) 0.0152(8) Uani d . 1
H H1A 0.2529 1.0099 -0.0878 0.023 Uiso calc R 1
H H1B 0.0974 0.8733 -0.1551 0.023 Uiso calc R 1
H H1C 0.308 0.7984 -0.1136 0.023 Uiso calc R 1
C C2 0.3716(5) 0.7772(6) 0.1094(3) 0.0162(8) Uani d . 1
H H2A 0.4487 0.6927 0.0737 0.024 Uiso calc R 1
H H2B 0.3599 0.7246 0.1797 0.024 Uiso calc R 1
H H2C 0.4323 0.9012 0.1196 0.024 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt 0.00420(10) 0.00743(12) 0.00574(11) 0.00062(7) 0.00159(7) 0.00040(6)
Br1 0.01282(18) 0.0146(2) 0.01001(18) 0.00212(15) 0.00527(14) -0.00004(14)
Br2 0.00882(18) 0.01303(19) 0.01265(18) 0.00292(14) 0.00047(14) 0.00183(13)
S 0.0078(4) 0.0087(4) 0.0109(4) -0.0010(3) 0.0033(3) -0.0007(3)
C1 0.018(2) 0.015(2) 0.0149(19) -0.0038(16) 0.0078(16) 0.0043(16)
C2 0.0117(18) 0.018(2) 0.018(2) -0.0045(16) -0.0012(15) -0.0021(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S Pt S . 3_565 180
S Pt Br1 . 3_565 83.98(2)
S Pt Br1 3_565 3_565 96.02(2)
S Pt Br1 . . 96.02(2)
S Pt Br1 3_565 . 83.98(2)
Br1 Pt Br1 3_565 . 180
S Pt Br2 . . 96.52(2)
S Pt Br2 3_565 . 83.48(2)
Br1 Pt Br2 3_565 . 90.607(12)
Br1 Pt Br2 . . 89.393(12)
S Pt Br2 . 3_565 83.48(2)
S Pt Br2 3_565 3_565 96.52(2)
Br1 Pt Br2 3_565 3_565 89.393(12)
Br1 Pt Br2 . 3_565 90.607(12)
Br2 Pt Br2 . 3_565 180
C2 S C1 . . 99.6(2)
C2 S Pt . . 109.11(15)
C1 S Pt . . 109.30(14)
S C1 H1A . . 109.5
S C1 H1B . . 109.5
H1A C1 H1B . . 109.5
S C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
S C2 H2A . . 109.5
S C2 H2B . . 109.5
H2A C2 H2B . . 109.5
S C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt S . 2.3624(9)
Pt S 3_565 2.3624(9)
Pt Br1 3_565 2.4654(4)
Pt Br1 . 2.4654(4)
Pt Br2 . 2.4761(4)
Pt Br2 3_565 2.4761(4)
S C2 . 1.790(4)
S C1 . 1.799(4)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 H2A . 0.98
C2 H2B . 0.98
C2 H2C . 0.98
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
Br1 Pt S C2 3_565 91.04(15)
Br1 Pt S C2 . -88.96(15)
Br2 Pt S C2 . 1.11(15)
Br2 Pt S C2 3_565 -178.89(15)
Br1 Pt S C1 3_565 -161.04(15)
Br1 Pt S C1 . 18.96(15)
Br2 Pt S C1 . 109.04(15)
Br2 Pt S C1 3_565 -70.96(15)
